trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate

C19H15BrNNa3O6 — CID 134130725

IUPACtrisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1ccccc1Br.[Na+].[Na+].[Na+]
InChIInChI=1S/C19H18BrNO6.3Na/c20-16-4-2-1-3-13(16)11-21(8-7-17(22)23)10-12-5-6-14(18(24)25)15(9-12)19(26)27;;;/h1-6,9H,7-8,10-11H2,(H,22,23)(H,24,25)(H,26,27);;;/q;3*+1/p-3
InChIKeyLECMONJTXPIXCZ-UHFFFAOYSA-K
MW502.20 g/mol
LogP-9.67
Rot. Bonds9

About trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate

trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate (PubChem CID 134130725) has the molecular formula C19H15BrNNa3O6 and a molecular weight of 502.20 g/mol. Its IUPAC name is trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate.

Molecular Properties

Compound Nametrisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate
PubChem CID134130725
Molecular FormulaC19H15BrNNa3O6
Molecular Weight502.20 g/mol
Exact Mass500.98
IUPAC Nametrisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1ccccc1Br.[Na+].[Na+].[Na+]
InChIInChI=1S/C19H18BrNO6.3Na/c20-16-4-2-1-3-13(16)11-21(8-7-17(22)23)10-12-5-6-14(18(24)25)15(9-12)19(26)27;;;/h1-6,9H,7-8,10-11H2,(H,22,23)(H,24,25)(H,26,27);;;/q;3*+1/p-3
InChIKeyLECMONJTXPIXCZ-UHFFFAOYSA-K
XLogP-9.67
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.20
LogP ≤ 5-9.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate?
The IUPAC name of trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate (CID 134130725) is trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate.
What is the SMILES notation for trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate?
The canonical SMILES for trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate is O=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)Cc1ccccc1Br.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate?
The InChIKey is LECMONJTXPIXCZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H18BrNO6.3Na/c20-16-4-2-1-3-13(16)11-21(8-7-17(22)23)10-12-5-6-14(18(24)25)15(9-12)19(26)27;;;/h1-6,9H,7-8,10-11H2,(H,22,23)(H,24,25)(H,26,27);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate?
trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate has a molecular weight of 502.20 g/mol, XLogP of -9.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate is sourced from PubChem (CID 134130725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).